(1R,2R,6S,7S)-4-[4-(5-methylfuran-2-yl)benzoyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 473965
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C21H23NO2/c1-13-2-9-20(24-13)14-3-5-15(6-4-14)21(23)22-11-18-16-7-8-17(10-16)19(18)12-22/h2-6,9,16-19H,7-8,10-12H2,1H3/t16-,17+,18-,19+
• InChIKey: CPSCWYMLODSNLL-QGFMHUBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[4-(5-methylfuran-2-yl)benzoyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[4-(5-methylfuran-2-yl)benzoyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[4-(5-methyl-2-furyl)benzoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4051695
• LogD (pH = 7.4): 3.4051697
• Log P: 3.4051697
• Molar Refractivity: 94.1846 cm^3
• Polarizability: 37.141747 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.7
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2